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NCID-ZINC01717584

 MMsINC code: MMs02342987
Type: Neutral
Formula: C17H21N3O2
SMILES:   Oc1c2ncccc2c(NC(=O)C)cc1CN1CCCCC1
InChI:   InChI=1/C17H21N3O2/c1-12(21)19-15-10-13(11-20-8-3-2-4-9-20)17(22)16-14(15)6-5-7-18-16/h5-7,10,22H,2-4,8-9,11H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -2.44652  SlogP: 3.1511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100984  Sterimol/B1: 2.4342  Sterimol/B2: 3.12395  Sterimol/B3: 4.27772
  Sterimol/B4: 9.70627  Sterimol/L: 13.0593 
 
 Surface and Volume Properties
  Accessible surface: 542.293  Positive charged surface: 402.073  Negative charged surface: 134.382  Volume: 293.375
  Hydrophobic surface: 442.996  Hydrophilic surface: 99.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02342988
NCID-ZINC01717584